C10-16 ALKYL MERCAPTOACETATES REACTION PRODUCTS WITH DICHLORODIOCTYLSTANNANE AND TRICHLOROOCTYLSTANNANE
General Information
| Mainterm | C10-16 ALKYL MERCAPTOACETATES REACTION PRODUCTS WITH DICHLORODIOCTYLSTANNANE AND TRICHLOROOCTYLSTANNANE |
| CAS Reg.No.(or other ID) | 83447-69-2 |
| Regnum |
178.2650 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 158460 |
| IUPAC Name | dichloro(dioctyl)stannane;2-sulfanylacetic acid;trichloro(octyl)stannane |
| InChI | InChI=1S/3C8H17.C2H4O2S.5ClH.2Sn/c3*1-3-5-7-8-6-4-2;3-2(4)1-5;;;;;;;/h3*1,3-8H2,2H3;5H,1H2,(H,3,4);5*1H;;/q;;;;;;;;;+2;+3/p-5 |
| InChI Key | WROOADOOEDOKRR-UHFFFAOYSA-I |
| Canonical SMILES | CCCCCCCC[Sn](CCCCCCCC)(Cl)Cl.CCCCCCCC[Sn](Cl)(Cl)Cl.C(C(=O)O)S |
| Molecular Formula | C26H55Cl5O2SSn2 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 846.454 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 21 |
| Complexity | 310.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B 4 M A B H A A A A A A C A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A G g Q A C A A A C A C E w A C C C A A A A g Q I A A C Q C A A A A A A A A A A A A A A A A A A A A A I A A A A A A A A A A A A A A A E A g I A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 38.3 |
| Monoisotopic Mass | 846.041 |
| Exact Mass | 846.037 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 36 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 3 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.8964 |
| Human Intestinal Absorption | HIA+ | 0.9964 |
| Caco-2 Permeability | Caco2- | 0.5186 |
| P-glycoprotein Substrate | Non-substrate | 0.5293 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9206 |
| Non-inhibitor | 0.9568 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9559 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6019 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8234 |
| CYP450 2D6 Substrate | Non-substrate | 0.8104 |
| CYP450 3A4 Substrate | Non-substrate | 0.5888 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7142 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8036 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8687 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7522 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7553 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9610 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8436 |
| Non-inhibitor | 0.6408 | |
| AMES Toxicity | Non AMES toxic | 0.7676 |
| Carcinogens | Carcinogens | 0.6086 |
| Fish Toxicity | High FHMT | 0.9906 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9990 |
| Honey Bee Toxicity | High HBT | 0.6402 |
| Biodegradation | Not ready biodegradable | 0.9708 |
| Acute Oral Toxicity | III | 0.6107 |
| Carcinogenicity (Three-class) | Non-required | 0.6067 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.6574 | LogS |
| Caco-2 Permeability | 0.6013 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4376 | LD50, mol/kg |
| Fish Toxicity | 1.8733 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5906 | pIGC50, ug/L |
From admetSAR